Combining quantum and classical density functional theory for ion-electron mixtures

Abstract

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's quantum hypernetted chain approximation, which we derive within a DFT formulation. We also sketch out how to apply the DFT formulation to inhomogeneous electron-ion mixtures, and use this to study the electron distribution at the liquid-solid interface of Al.

to be published in J. Non-Cryst. Solids, LAM 11 special issue